tert-butyl 4-amino-2-methylbenzoate

• ChemBase ID: 237886
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(c1c(cc(cc1)N)C)OC(C)(C)C
• Canonical SMILES: Nc1ccc(c(c1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,13H2,1-4H3
• InChIKey: BURPOKPTYKVJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-2-methylbenzoate
• IUPAC Traditional name: tert-butyl 4-amino-2-methylbenzoate
• Synonyms: tert-butyl 4-amino-2-methylbenzoate

Database IDs

• MDL Number: MFCD16117738
• PubChem SID: 164293796
• PubChem CID: 45089772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7135715
• LogD (pH = 7.4): 2.7151575
• Log P: 2.7151778
• Molar Refractivity: 61.6305 cm^3
• Polarizability: 23.174873 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%